4-bromo-1,2-dihydroindazol-3-one;ethane

C9H11BrN2O — CID 166096734

IUPAC4-bromo-1,2-dihydroindazol-3-one;ethane
SMILESCC.O=c1[nH][nH]c2cccc(Br)c12
InChIInChI=1S/C7H5BrN2O.C2H6/c8-4-2-1-3-5-6(4)7(11)10-9-5;1-2/h1-3H,(H2,9,10,11);1-2H3
InChIKeyNNZMYJZQEMXEES-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.64
Rot. Bonds

About 4-bromo-1,2-dihydroindazol-3-one;ethane

4-bromo-1,2-dihydroindazol-3-one;ethane (PubChem CID 166096734) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-bromo-1,2-dihydroindazol-3-one;ethane.

Molecular Properties

Compound Name4-bromo-1,2-dihydroindazol-3-one;ethane
PubChem CID166096734
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4-bromo-1,2-dihydroindazol-3-one;ethane
SMILESCC.O=c1[nH][nH]c2cccc(Br)c12
InChIInChI=1S/C7H5BrN2O.C2H6/c8-4-2-1-3-5-6(4)7(11)10-9-5;1-2/h1-3H,(H2,9,10,11);1-2H3
InChIKeyNNZMYJZQEMXEES-UHFFFAOYSA-N
XLogP2.64
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-methyl-1,2-dihydroindazol-3-one
CID 24728231
4-iodo-1,2-dihydroindazol-3-one
CID 24728222
4-propyl-1,2-dihydroindazol-3-one
CID 175336398
4-(aminomethyl)-1,2-dihydroindazol-3-one
CID 105432023
4-bromo-3-methyl-1H-indole
CID 52987704
4-bromo-2-chloro-3-methyl-1H-indole
CID 117127723
2-(4-bromo-1H-indol-3-yl)acetaldehyde
CID 117194859
1-(4-bromo-2-methyl-1H-indol-3-yl)ethanone
CID 82382387
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
CID 115351482
4-bromo-3-methylsulfanyl-1H-indole
CID 152778535
3,4-dibromo-1H-indol-2-ol
CID 163362581
4-bromo-3-fluoro-1H-indole
CID 66817286

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dihydroindazol-3-one;ethane?
The IUPAC name of 4-bromo-1,2-dihydroindazol-3-one;ethane (CID 166096734) is 4-bromo-1,2-dihydroindazol-3-one;ethane.
What is the SMILES notation for 4-bromo-1,2-dihydroindazol-3-one;ethane?
The canonical SMILES for 4-bromo-1,2-dihydroindazol-3-one;ethane is CC.O=c1[nH][nH]c2cccc(Br)c12.
What is the InChIKey of 4-bromo-1,2-dihydroindazol-3-one;ethane?
The InChIKey is NNZMYJZQEMXEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O.C2H6/c8-4-2-1-3-5-6(4)7(11)10-9-5;1-2/h1-3H,(H2,9,10,11);1-2H3.
What are the key properties of 4-bromo-1,2-dihydroindazol-3-one;ethane?
4-bromo-1,2-dihydroindazol-3-one;ethane has a molecular weight of 243.10 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dihydroindazol-3-one;ethane is sourced from PubChem (CID 166096734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).